USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 372 CYS SG : rot 180:sc= 0.386 USER MOD Set 1.2: A 375 CYS SG : rot -54:sc= 0.429 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= -0.0832! USER MOD Set 2.2: A 347 CYS SG : rot -40:sc= 1.1 USER MOD Set 2.3: A 362 CYS SG : rot 131:sc= -2.61 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.6 K(o=-1.9,f=-9.2!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.0321 X(o=-1.9,f=-2) USER MOD Set 2.6: A 367 CYS SG : rot -173:sc= -1.92! USER MOD Single : A 341 THR OG1 : rot 15:sc= 0.777 USER MOD Single : A 342 LYS NZ :NH3+ -170:sc= 0.621 (180deg=0.277) USER MOD Single : A 346 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0595) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -172:sc= -0.34 (180deg=-0.438) USER MOD Single : A 360 MET CE :methyl -122:sc= -1.17 (180deg=-4.68!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.499 F(o=-3.4!,f=-0.5) USER MOD Single : A 368 LYS NZ :NH3+ 142:sc= -0.463! (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.604 6.634 -0.330 1.00 0.00 N ATOM 255 CA THR A 341 -8.700 7.714 -0.003 1.00 0.00 C ATOM 256 C THR A 341 -9.433 9.045 -0.063 1.00 0.00 C ATOM 257 O THR A 341 -10.513 9.131 -0.640 1.00 0.00 O ATOM 258 CB THR A 341 -7.508 7.746 -0.981 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.539 6.585 -1.827 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.201 7.777 -0.222 1.00 0.00 C ATOM 0 HA THR A 341 -8.325 7.547 1.007 1.00 0.00 H new ATOM 0 HB THR A 341 -7.586 8.646 -1.591 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.421 6.162 -1.770 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.371 7.799 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.167 8.667 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.122 6.887 0.403 1.00 0.00 H new ATOM 268 N LYS A 342 -8.866 10.067 0.545 1.00 0.00 N ATOM 269 CA LYS A 342 -9.468 11.389 0.517 1.00 0.00 C ATOM 270 C LYS A 342 -8.402 12.441 0.333 1.00 0.00 C ATOM 271 O LYS A 342 -7.223 12.119 0.153 1.00 0.00 O ATOM 272 CB LYS A 342 -10.304 11.674 1.787 1.00 0.00 C ATOM 273 CG LYS A 342 -11.500 10.746 1.958 1.00 0.00 C ATOM 274 CD LYS A 342 -12.545 11.311 2.916 1.00 0.00 C ATOM 275 CE LYS A 342 -11.985 11.549 4.310 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.059 11.897 5.277 1.00 0.00 N1+ ATOM 0 H LYS A 342 -7.990 10.010 1.065 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.153 11.423 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.660 11.586 2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.658 12.705 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -11.961 10.569 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.156 9.780 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.930 12.249 2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.387 10.622 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.463 10.655 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.250 12.354 4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.632 12.217 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.648 12.658 4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.650 11.060 5.456 1.00 0.00 H new ATOM 290 N GLU A 343 -8.802 13.687 0.375 1.00 0.00 N ATOM 291 CA GLU A 343 -7.885 14.784 0.166 1.00 0.00 C ATOM 292 C GLU A 343 -7.900 15.734 1.339 1.00 0.00 C ATOM 293 O GLU A 343 -8.741 15.628 2.236 1.00 0.00 O ATOM 294 CB GLU A 343 -8.265 15.547 -1.095 1.00 0.00 C ATOM 295 CG GLU A 343 -8.309 14.695 -2.341 1.00 0.00 C ATOM 296 CD GLU A 343 -8.935 15.424 -3.499 1.00 0.00 C ATOM 297 OE1 GLU A 343 -10.160 15.649 -3.470 1.00 0.00 O ATOM 298 OE2 GLU A 343 -8.210 15.773 -4.445 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.765 13.971 0.554 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.883 14.368 0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.242 16.007 -0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.551 16.356 -1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.297 14.391 -2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.873 13.784 -2.138 1.00 0.00 H new ATOM 305 N CYS A 344 -6.965 16.662 1.322 1.00 0.00 N ATOM 306 CA CYS A 344 -6.880 17.685 2.328 1.00 0.00 C ATOM 307 C CYS A 344 -8.031 18.661 2.158 1.00 0.00 C ATOM 308 O CYS A 344 -8.351 19.064 1.040 1.00 0.00 O ATOM 309 CB CYS A 344 -5.548 18.420 2.202 1.00 0.00 C ATOM 310 SG CYS A 344 -5.308 19.785 3.381 1.00 0.00 S ATOM 0 H CYS A 344 -6.243 16.723 0.604 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.941 17.229 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.740 17.701 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.463 18.815 1.190 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.276 19.312 4.592 1.00 0.00 H new ATOM 315 N PRO A 345 -8.678 19.039 3.246 1.00 0.00 N ATOM 316 CA PRO A 345 -9.769 19.991 3.208 1.00 0.00 C ATOM 317 C PRO A 345 -9.267 21.429 3.131 1.00 0.00 C ATOM 318 O PRO A 345 -10.057 22.371 3.100 1.00 0.00 O ATOM 319 CB PRO A 345 -10.497 19.741 4.526 1.00 0.00 C ATOM 320 CG PRO A 345 -9.437 19.250 5.455 1.00 0.00 C ATOM 321 CD PRO A 345 -8.410 18.550 4.608 1.00 0.00 C ATOM 0 HA PRO A 345 -10.402 19.864 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.962 20.653 4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.291 19.004 4.406 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.988 20.079 6.002 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.857 18.569 6.196 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.397 18.793 4.927 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.512 17.467 4.670 1.00 0.00 H new ATOM 329 N LYS A 346 -7.956 21.586 3.081 1.00 0.00 N ATOM 330 CA LYS A 346 -7.353 22.892 3.021 1.00 0.00 C ATOM 331 C LYS A 346 -6.801 23.189 1.628 1.00 0.00 C ATOM 332 O LYS A 346 -7.184 24.175 1.001 1.00 0.00 O ATOM 333 CB LYS A 346 -6.261 23.022 4.098 1.00 0.00 C ATOM 334 CG LYS A 346 -5.202 24.070 3.792 1.00 0.00 C ATOM 335 CD LYS A 346 -4.389 24.462 5.024 1.00 0.00 C ATOM 336 CE LYS A 346 -5.263 24.982 6.158 1.00 0.00 C ATOM 337 NZ LYS A 346 -6.053 26.167 5.755 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.290 20.814 3.081 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.124 23.635 3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.733 23.266 5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.773 22.055 4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.529 23.688 3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.683 24.958 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -3.824 23.598 5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.664 25.227 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.938 24.192 6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.635 25.239 7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -6.541 26.558 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -5.419 26.888 5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.756 25.889 5.040 1.00 0.00 H new ATOM 351 N CYS A 347 -5.926 22.330 1.140 1.00 0.00 N ATOM 352 CA CYS A 347 -5.306 22.550 -0.161 1.00 0.00 C ATOM 353 C CYS A 347 -5.798 21.550 -1.206 1.00 0.00 C ATOM 354 O CYS A 347 -5.426 21.636 -2.383 1.00 0.00 O ATOM 355 CB CYS A 347 -3.790 22.487 -0.032 1.00 0.00 C ATOM 356 SG CYS A 347 -3.166 20.946 0.692 1.00 0.00 S ATOM 0 H CYS A 347 -5.628 21.479 1.617 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.597 23.543 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.347 22.616 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.454 23.324 0.580 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.946 20.576 1.664 1.00 0.00 H new ATOM 361 N HIS A 348 -6.625 20.611 -0.766 1.00 0.00 N ATOM 362 CA HIS A 348 -7.197 19.582 -1.634 1.00 0.00 C ATOM 363 C HIS A 348 -6.118 18.742 -2.301 1.00 0.00 C ATOM 364 O HIS A 348 -6.071 18.617 -3.525 1.00 0.00 O ATOM 365 CB HIS A 348 -8.145 20.179 -2.686 1.00 0.00 C ATOM 366 CG HIS A 348 -9.442 20.678 -2.125 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.579 19.900 -2.144 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.733 21.875 -1.562 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.530 20.641 -1.596 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.066 21.842 -1.230 1.00 0.00 N ATOM 0 H HIS A 348 -6.921 20.539 0.207 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.784 18.926 -0.991 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.639 21.002 -3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.355 19.422 -3.442 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.050 22.696 -1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.551 20.317 -1.461 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.600 22.590 -0.789 1.00 0.00 H new ATOM 378 N VAL A 349 -5.250 18.180 -1.492 1.00 0.00 N ATOM 379 CA VAL A 349 -4.206 17.309 -1.985 1.00 0.00 C ATOM 380 C VAL A 349 -4.529 15.873 -1.589 1.00 0.00 C ATOM 381 O VAL A 349 -5.000 15.631 -0.478 1.00 0.00 O ATOM 382 CB VAL A 349 -2.806 17.719 -1.433 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.766 17.623 0.073 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.700 16.881 -2.050 1.00 0.00 C ATOM 0 H VAL A 349 -5.246 18.312 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.165 17.397 -3.071 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.637 18.759 -1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.778 17.915 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.517 18.288 0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -2.974 16.597 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.738 17.193 -1.644 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.868 15.829 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.699 17.019 -3.131 1.00 0.00 H new ATOM 394 N THR A 350 -4.316 14.936 -2.494 1.00 0.00 N ATOM 395 CA THR A 350 -4.602 13.543 -2.214 1.00 0.00 C ATOM 396 C THR A 350 -3.700 13.021 -1.099 1.00 0.00 C ATOM 397 O THR A 350 -2.473 12.997 -1.232 1.00 0.00 O ATOM 398 CB THR A 350 -4.426 12.672 -3.468 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.098 13.291 -4.577 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.015 11.288 -3.243 1.00 0.00 C ATOM 0 H THR A 350 -3.946 15.115 -3.428 1.00 0.00 H new ATOM 0 HA THR A 350 -5.642 13.483 -1.893 1.00 0.00 H new ATOM 0 HB THR A 350 -3.361 12.576 -3.679 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.985 12.738 -5.378 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.881 10.685 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.508 10.809 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.078 11.377 -3.021 1.00 0.00 H new ATOM 408 N ILE A 351 -4.311 12.626 -0.001 1.00 0.00 N ATOM 409 CA ILE A 351 -3.585 12.104 1.131 1.00 0.00 C ATOM 410 C ILE A 351 -3.832 10.610 1.227 1.00 0.00 C ATOM 411 O ILE A 351 -4.303 10.004 0.275 1.00 0.00 O ATOM 412 CB ILE A 351 -4.016 12.799 2.449 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.475 12.488 2.763 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.799 14.307 2.361 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.034 13.292 3.909 1.00 0.00 C ATOM 0 H ILE A 351 -5.322 12.659 0.129 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.523 12.301 0.987 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.397 12.411 3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.076 12.674 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.569 11.427 2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.108 14.774 3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.743 14.513 2.184 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.390 14.712 1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.076 13.016 4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.458 13.088 4.812 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -5.973 14.354 3.672 1.00 0.00 H new ATOM 427 N GLU A 352 -3.519 10.022 2.362 1.00 0.00 N ATOM 428 CA GLU A 352 -3.730 8.599 2.562 1.00 0.00 C ATOM 429 C GLU A 352 -3.722 8.289 4.048 1.00 0.00 C ATOM 430 O GLU A 352 -2.786 8.658 4.768 1.00 0.00 O ATOM 431 CB GLU A 352 -2.660 7.796 1.833 1.00 0.00 C ATOM 432 CG GLU A 352 -2.955 6.320 1.738 1.00 0.00 C ATOM 433 CD GLU A 352 -1.826 5.555 1.082 1.00 0.00 C ATOM 434 OE1 GLU A 352 -0.657 6.006 1.178 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -2.091 4.510 0.468 1.00 0.00 O ATOM 0 H GLU A 352 -3.116 10.507 3.164 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.699 8.317 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.542 8.198 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.707 7.933 2.344 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.130 5.921 2.737 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.873 6.170 1.169 1.00 0.00 H new ATOM 442 N LYS A 353 -4.767 7.626 4.503 1.00 0.00 N ATOM 443 CA LYS A 353 -4.953 7.348 5.918 1.00 0.00 C ATOM 444 C LYS A 353 -4.148 6.139 6.396 1.00 0.00 C ATOM 445 O LYS A 353 -3.967 5.155 5.667 1.00 0.00 O ATOM 446 CB LYS A 353 -6.439 7.142 6.225 1.00 0.00 C ATOM 447 CG LYS A 353 -6.768 7.098 7.712 1.00 0.00 C ATOM 448 CD LYS A 353 -6.418 8.410 8.389 1.00 0.00 C ATOM 449 CE LYS A 353 -6.788 8.401 9.858 1.00 0.00 C ATOM 450 NZ LYS A 353 -6.234 9.575 10.569 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.511 7.265 3.906 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.579 8.216 6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.009 7.947 5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.768 6.211 5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.829 6.888 7.847 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.219 6.284 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.350 8.599 8.284 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.937 9.227 7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -7.873 8.393 9.960 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.417 7.487 10.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -6.390 9.467 11.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -5.214 9.645 10.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -6.708 10.438 10.235 1.00 0.00 H new ATOM 532 N MET A 360 -4.531 12.903 11.281 1.00 0.00 N ATOM 533 CA MET A 360 -4.134 12.891 9.888 1.00 0.00 C ATOM 534 C MET A 360 -3.478 14.210 9.506 1.00 0.00 C ATOM 535 O MET A 360 -4.053 15.283 9.695 1.00 0.00 O ATOM 536 CB MET A 360 -5.353 12.585 8.991 1.00 0.00 C ATOM 537 CG MET A 360 -5.258 13.146 7.578 1.00 0.00 C ATOM 538 SD MET A 360 -3.890 12.456 6.628 1.00 0.00 S ATOM 539 CE MET A 360 -4.509 10.821 6.292 1.00 0.00 C ATOM 0 HA MET A 360 -3.397 12.102 9.737 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.481 11.504 8.931 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.248 12.986 9.467 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.192 12.949 7.052 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.145 14.229 7.631 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.814 10.080 6.687 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.482 10.695 6.767 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.611 10.685 5.215 1.00 0.00 H new ATOM 549 N VAL A 361 -2.272 14.122 8.984 1.00 0.00 N ATOM 550 CA VAL A 361 -1.527 15.297 8.594 1.00 0.00 C ATOM 551 C VAL A 361 -1.360 15.344 7.085 1.00 0.00 C ATOM 552 O VAL A 361 -1.051 14.322 6.447 1.00 0.00 O ATOM 553 CB VAL A 361 -0.130 15.332 9.260 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.568 16.656 8.980 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.236 15.078 10.758 1.00 0.00 C ATOM 0 H VAL A 361 -1.785 13.241 8.820 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.095 16.165 8.929 1.00 0.00 H new ATOM 0 HB VAL A 361 0.473 14.534 8.827 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.548 16.659 9.457 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.688 16.784 7.904 1.00 0.00 H new ATOM 0 HG13 VAL A 361 -0.032 17.475 9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.758 15.108 11.203 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.861 15.846 11.214 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.682 14.098 10.930 1.00 0.00 H new ATOM 565 N CYS A 362 -1.570 16.523 6.517 1.00 0.00 N ATOM 566 CA CYS A 362 -1.440 16.744 5.087 1.00 0.00 C ATOM 567 C CYS A 362 -0.046 16.361 4.593 1.00 0.00 C ATOM 568 O CYS A 362 0.923 16.334 5.361 1.00 0.00 O ATOM 569 CB CYS A 362 -1.717 18.207 4.762 1.00 0.00 C ATOM 570 SG CYS A 362 -1.736 18.588 2.991 1.00 0.00 S ATOM 0 H CYS A 362 -1.837 17.357 7.040 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.168 16.112 4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.679 18.487 5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.960 18.824 5.246 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.810 19.262 2.704 1.00 0.00 H new ATOM 575 N ARG A 363 0.049 16.077 3.310 1.00 0.00 N ATOM 576 CA ARG A 363 1.310 15.679 2.708 1.00 0.00 C ATOM 577 C ARG A 363 1.930 16.870 2.014 1.00 0.00 C ATOM 578 O ARG A 363 3.147 16.936 1.825 1.00 0.00 O ATOM 579 CB ARG A 363 1.107 14.560 1.680 1.00 0.00 C ATOM 580 CG ARG A 363 -0.121 13.682 1.923 1.00 0.00 C ATOM 581 CD ARG A 363 -0.123 13.058 3.318 1.00 0.00 C ATOM 582 NE ARG A 363 1.010 12.167 3.529 1.00 0.00 N ATOM 583 CZ ARG A 363 1.547 11.898 4.719 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.080 12.490 5.821 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.549 11.034 4.808 1.00 0.00 N ATOM 0 H ARG A 363 -0.735 16.114 2.659 1.00 0.00 H new ATOM 0 HA ARG A 363 1.963 15.312 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 363 1.027 15.006 0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.994 13.926 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.023 14.280 1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.153 12.891 1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.104 13.849 4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.050 12.503 3.464 1.00 0.00 H new ATOM 0 HE ARG A 363 1.420 11.718 2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.307 13.153 5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.496 12.279 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.906 10.578 3.968 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.963 10.825 5.716 1.00 0.00 H new ATOM 599 N ASN A 364 1.079 17.807 1.632 1.00 0.00 N ATOM 600 CA ASN A 364 1.504 18.998 0.935 1.00 0.00 C ATOM 601 C ASN A 364 2.412 19.833 1.816 1.00 0.00 C ATOM 602 O ASN A 364 2.028 20.258 2.896 1.00 0.00 O ATOM 603 CB ASN A 364 0.282 19.807 0.481 1.00 0.00 C ATOM 604 CG ASN A 364 0.631 21.110 -0.209 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.730 21.282 -0.746 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.316 22.023 -0.228 1.00 0.00 N ATOM 0 H ASN A 364 0.074 17.759 1.799 1.00 0.00 H new ATOM 0 HA ASN A 364 2.070 18.706 0.051 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.314 19.196 -0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.342 20.022 1.348 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.156 22.914 -0.699 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.210 21.840 0.228 1.00 0.00 H new ATOM 613 N GLN A 365 3.625 20.048 1.340 1.00 0.00 N ATOM 614 CA GLN A 365 4.624 20.829 2.067 1.00 0.00 C ATOM 615 C GLN A 365 4.266 22.310 2.099 1.00 0.00 C ATOM 616 O GLN A 365 4.893 23.091 2.796 1.00 0.00 O ATOM 617 CB GLN A 365 6.016 20.634 1.466 1.00 0.00 C ATOM 618 CG GLN A 365 6.039 20.550 -0.051 1.00 0.00 C ATOM 619 CD GLN A 365 6.000 19.117 -0.575 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.439 18.202 0.202 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.495 18.835 -1.663 1.00 0.00 N flip ATOM 0 H GLN A 365 3.950 19.690 0.442 1.00 0.00 H new ATOM 0 HA GLN A 365 4.633 20.463 3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.654 21.460 1.782 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.450 19.722 1.875 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.187 21.100 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.939 21.041 -0.422 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.919 19.565 -2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.482 17.870 -1.994 1.00 0.00 H new ATOM 630 N ASN A 366 3.265 22.678 1.335 1.00 0.00 N ATOM 631 CA ASN A 366 2.766 24.048 1.324 1.00 0.00 C ATOM 632 C ASN A 366 1.533 24.135 2.200 1.00 0.00 C ATOM 633 O ASN A 366 0.785 25.114 2.159 1.00 0.00 O ATOM 634 CB ASN A 366 2.412 24.487 -0.099 1.00 0.00 C ATOM 635 CG ASN A 366 3.618 24.582 -1.001 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.275 25.623 -1.068 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.913 23.510 -1.714 1.00 0.00 N ATOM 0 H ASN A 366 2.771 22.047 0.704 1.00 0.00 H new ATOM 0 HA ASN A 366 3.545 24.708 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.700 23.780 -0.525 1.00 0.00 H new ATOM 0 HB3 ASN A 366 1.915 25.456 -0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.711 23.524 -2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.343 22.668 -1.629 1.00 0.00 H new ATOM 644 N CYS A 367 1.327 23.097 2.993 1.00 0.00 N ATOM 645 CA CYS A 367 0.176 23.004 3.849 1.00 0.00 C ATOM 646 C CYS A 367 0.560 22.406 5.191 1.00 0.00 C ATOM 647 O CYS A 367 0.754 23.128 6.172 1.00 0.00 O ATOM 648 CB CYS A 367 -0.879 22.140 3.178 1.00 0.00 C ATOM 649 SG CYS A 367 -2.418 21.951 4.120 1.00 0.00 S ATOM 0 H CYS A 367 1.959 22.299 3.055 1.00 0.00 H new ATOM 0 HA CYS A 367 -0.224 24.003 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.116 22.570 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.457 21.152 2.996 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.188 21.089 3.525 1.00 0.00 H new ATOM 654 N LYS A 368 0.715 21.075 5.210 1.00 0.00 N ATOM 655 CA LYS A 368 1.070 20.334 6.426 1.00 0.00 C ATOM 656 C LYS A 368 -0.007 20.492 7.494 1.00 0.00 C ATOM 657 O LYS A 368 0.270 20.378 8.690 1.00 0.00 O ATOM 658 CB LYS A 368 2.420 20.817 6.955 1.00 0.00 C ATOM 659 CG LYS A 368 3.544 20.667 5.951 1.00 0.00 C ATOM 660 CD LYS A 368 4.609 21.738 6.123 1.00 0.00 C ATOM 661 CE LYS A 368 4.106 23.125 5.699 1.00 0.00 C ATOM 662 NZ LYS A 368 3.362 23.831 6.778 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.598 20.485 4.386 1.00 0.00 H new ATOM 0 HA LYS A 368 1.144 19.276 6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.336 21.865 7.242 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.670 20.258 7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.999 19.683 6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.137 20.719 4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.925 21.770 7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.486 21.475 5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.956 23.735 5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.459 23.020 4.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.593 24.845 6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.340 23.706 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.632 23.437 7.702 1.00 0.00 H new ATOM 676 N ALA A 369 -1.231 20.742 7.053 1.00 0.00 N ATOM 677 CA ALA A 369 -2.348 20.919 7.957 1.00 0.00 C ATOM 678 C ALA A 369 -2.671 19.624 8.683 1.00 0.00 C ATOM 679 O ALA A 369 -2.728 18.557 8.076 1.00 0.00 O ATOM 680 CB ALA A 369 -3.571 21.419 7.200 1.00 0.00 C ATOM 0 H ALA A 369 -1.473 20.827 6.066 1.00 0.00 H new ATOM 0 HA ALA A 369 -2.066 21.665 8.700 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.402 21.547 7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.342 22.375 6.729 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.846 20.694 6.434 1.00 0.00 H new ATOM 686 N GLU A 370 -2.860 19.720 9.980 1.00 0.00 N ATOM 687 CA GLU A 370 -3.220 18.573 10.780 1.00 0.00 C ATOM 688 C GLU A 370 -4.713 18.602 11.043 1.00 0.00 C ATOM 689 O GLU A 370 -5.226 19.529 11.680 1.00 0.00 O ATOM 690 CB GLU A 370 -2.424 18.560 12.088 1.00 0.00 C ATOM 691 CG GLU A 370 -0.920 18.612 11.868 1.00 0.00 C ATOM 692 CD GLU A 370 -0.127 18.461 13.139 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.077 19.466 13.845 1.00 0.00 O ATOM 694 OE2 GLU A 370 0.306 17.337 13.439 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.769 20.589 10.506 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.975 17.658 10.241 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.726 19.410 12.699 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.673 17.659 12.650 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.634 17.822 11.173 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.661 19.560 11.397 1.00 0.00 H new ATOM 701 N PHE A 371 -5.413 17.610 10.542 1.00 0.00 N ATOM 702 CA PHE A 371 -6.858 17.586 10.643 1.00 0.00 C ATOM 703 C PHE A 371 -7.393 16.200 10.964 1.00 0.00 C ATOM 704 O PHE A 371 -6.666 15.200 10.917 1.00 0.00 O ATOM 705 CB PHE A 371 -7.491 18.110 9.341 1.00 0.00 C ATOM 706 CG PHE A 371 -6.954 17.469 8.090 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.860 18.011 7.436 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.544 16.330 7.569 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.364 17.431 6.289 1.00 0.00 C ATOM 710 CE2 PHE A 371 -7.051 15.746 6.421 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.958 16.298 5.780 1.00 0.00 C ATOM 0 H PHE A 371 -5.007 16.808 10.060 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.134 18.239 11.471 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.568 17.949 9.384 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.332 19.187 9.281 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.390 18.900 7.830 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.398 15.895 8.066 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.510 17.865 5.790 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.519 14.858 6.023 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.570 15.841 4.881 1.00 0.00 H new ATOM 721 N CYS A 372 -8.669 16.155 11.290 1.00 0.00 N ATOM 722 CA CYS A 372 -9.343 14.919 11.579 1.00 0.00 C ATOM 723 C CYS A 372 -9.799 14.302 10.283 1.00 0.00 C ATOM 724 O CYS A 372 -10.719 14.789 9.668 1.00 0.00 O ATOM 725 CB CYS A 372 -10.549 15.174 12.479 1.00 0.00 C ATOM 726 SG CYS A 372 -11.441 13.663 12.996 1.00 0.00 S ATOM 0 H CYS A 372 -9.264 16.981 11.360 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.661 14.244 12.095 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.216 15.707 13.370 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.244 15.831 11.956 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.444 13.990 13.756 1.00 0.00 H new ATOM 731 N TRP A 373 -9.136 13.251 9.873 1.00 0.00 N ATOM 732 CA TRP A 373 -9.463 12.558 8.630 1.00 0.00 C ATOM 733 C TRP A 373 -10.953 12.230 8.505 1.00 0.00 C ATOM 734 O TRP A 373 -11.533 12.386 7.434 1.00 0.00 O ATOM 735 CB TRP A 373 -8.636 11.277 8.528 1.00 0.00 C ATOM 736 CG TRP A 373 -9.211 10.232 7.616 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.163 9.311 7.936 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.866 9.990 6.253 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.424 8.508 6.861 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.644 8.901 5.813 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.978 10.582 5.362 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.553 8.395 4.522 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.891 10.079 4.080 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.674 8.997 3.673 1.00 0.00 C ATOM 0 H TRP A 373 -8.353 12.843 10.383 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.220 13.233 7.809 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.635 11.533 8.180 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.527 10.850 9.525 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.642 9.228 8.900 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.094 7.739 6.845 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.368 11.419 5.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.156 7.557 4.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.205 10.530 3.379 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.581 8.629 2.662 1.00 0.00 H new ATOM 755 N VAL A 374 -11.554 11.784 9.598 1.00 0.00 N ATOM 756 CA VAL A 374 -12.945 11.326 9.584 1.00 0.00 C ATOM 757 C VAL A 374 -13.899 12.391 9.054 1.00 0.00 C ATOM 758 O VAL A 374 -14.538 12.201 8.017 1.00 0.00 O ATOM 759 CB VAL A 374 -13.405 10.877 10.985 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.824 10.335 10.936 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.454 9.836 11.542 1.00 0.00 C ATOM 0 H VAL A 374 -11.103 11.727 10.511 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.976 10.472 8.907 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.396 11.744 11.646 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.129 10.024 11.935 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.498 11.112 10.576 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.864 9.480 10.261 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.791 9.528 12.532 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.434 8.970 10.880 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.453 10.260 11.615 1.00 0.00 H new ATOM 771 N CYS A 375 -13.979 13.508 9.748 1.00 0.00 N ATOM 772 CA CYS A 375 -14.878 14.574 9.353 1.00 0.00 C ATOM 773 C CYS A 375 -14.177 15.574 8.449 1.00 0.00 C ATOM 774 O CYS A 375 -14.808 16.486 7.914 1.00 0.00 O ATOM 775 CB CYS A 375 -15.422 15.284 10.595 1.00 0.00 C ATOM 776 SG CYS A 375 -14.133 15.900 11.733 1.00 0.00 S ATOM 0 H CYS A 375 -13.433 13.701 10.588 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.705 14.134 8.796 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.041 16.123 10.278 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.071 14.596 11.137 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.328 14.928 12.044 1.00 0.00 H new ATOM 781 N LEU A 376 -12.870 15.391 8.283 1.00 0.00 N ATOM 782 CA LEU A 376 -12.032 16.318 7.517 1.00 0.00 C ATOM 783 C LEU A 376 -12.068 17.707 8.138 1.00 0.00 C ATOM 784 O LEU A 376 -11.880 18.714 7.458 1.00 0.00 O ATOM 785 CB LEU A 376 -12.428 16.357 6.033 1.00 0.00 C ATOM 786 CG LEU A 376 -11.976 15.161 5.192 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.421 15.324 3.751 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.465 14.993 5.263 1.00 0.00 C ATOM 0 H LEU A 376 -12.360 14.599 8.673 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.007 15.951 7.559 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.513 16.434 5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.017 17.264 5.590 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.442 14.264 5.600 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.090 14.464 3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.508 15.393 3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -11.985 16.233 3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.165 14.137 4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.981 15.893 4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.165 14.828 6.298 1.00 0.00 H new